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Melting of Hydrogen Bonds in Uracil Derivatives Probed by Infrared Spectroscopy and ab Initio Molecular Dynamics

Z. Szekrenyes ; K. Kamaras ; G. Tarczay ; A. Llanes-Pallas ; T. Marangoni ; M. Prato ; D. Bonifazi ; J. Bjork ; F. Hanke ; Mats Persson (Institutionen för teknisk fysik, Material- och ytteori)
Journal of Physical Chemistry B (1520-6106). Vol. 116 (2012), 15, p. 4626-4633.
[Artikel, refereegranskad vetenskaplig]

The thermal response of hydrogen bonds is a crucial aspect in the self-assembly of molecular nanostructures. To gain a detailed understanding of their response, we investigated infrared spectra of monomers and hydrogen-bonded dimers of two uracil-derivative molecules, supported by density functional theory calculations. Matrix isolation spectra of monomers, temperature dependence in the solid state, and ab initio molecular dynamics calculations give a comprehensive picture about the dimer structure and dynamics of such systems as well as a proper assignment of hydrogen-bond affected bands. The evolution of the hydrogen bond melting is followed by calculating the C=O center dot center dot center dot H-N distance distributions at different temperatures. The result this calculation yields excellent agreement with the H-bond melting temperature observed by experiment.

Nyckelord: time-correlation functions, solid-liquid interface, matrix-isolation, building-blocks, tautomerism, surfaces, peptides, energies, cytosine, modules



Denna post skapades 2012-05-24.
CPL Pubid: 157998

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)

Ämnesområden

Fysik
Kemi

Chalmers infrastruktur